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Electronic Structure of CH3NH3PbX3 Perovskites: Dependence on the Halide Moiety

Lindblad, Rebecka and Jena, Naresh K and Philippe, Bertrand and Oscarsson, Johan and Bi, Dongqin and Lindblad, Andreas and Mandal, Suman and Pal, Banabir and Sarma, DD and Karis, Olof and Siegbahn, Hans and Johansson, Erik MJ and Odelius, Michael and Rensmo, Hakan (2015) Electronic Structure of CH3NH3PbX3 Perovskites: Dependence on the Halide Moiety. In: JOURNAL OF PHYSICAL CHEMISTRY C, 119 (4). pp. 1818-1825.

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Official URL: http://dx.doi.org/ 10.1021/jp509460h


A combination of measurements using photoelectron spectroscopy and calculations using density functional theory (DFT) was applied to compare the detailed electronic structure of the organolead halide perovskites CH3NH3PbI3 and CH3NH3PbBr3. These perovskite materials are used to absorb light in mesoscopic and planar heterojunction solar cells. The Pb 4f core level is investigated to get insight into the chemistry of the two materials. Valence level measurments are also included showing a shift of the valence band edges where there is a higher binding energy of the edge for the CH3NH3PbBr3 perovskite. These changes are supported by the theoretical calculations which indicate that the differences in electronic structure are mainly caused by the nature of the halide ion rather than structural differences. The combination of photoelectron spectroscopy measurements and electronic structure calculations is essential to disentangle how the valence band edge in organolead halide perovskites is governed by the intrinsic difference in energy levels of the halide ions from the influence of chemical bonding.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 23 Mar 2015 10:04
Last Modified: 23 Mar 2015 10:04
URI: http://eprints.iisc.ac.in/id/eprint/51090

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